(E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C24H25ClN2O2S2 — CID 19780288

IUPAC(E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cnc(SC2CCCCC2)n1Cc1ccccc1Cl)Cc1cccs1
InChIInChI=1S/C24H25ClN2O2S2/c25-22-11-5-4-7-17(22)16-27-19(13-18(23(28)29)14-21-10-6-12-30-21)15-26-24(27)31-20-8-2-1-3-9-20/h4-7,10-13,15,20H,1-3,8-9,14,16H2,(H,28,29)/b18-13+
InChIKeyAJTXGGOCCNEPCL-QGOAFFKASA-N
MW473.06 g/mol
LogP6.78
Rot. Bonds8

About (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 19780288) has the molecular formula C24H25ClN2O2S2 and a molecular weight of 473.06 g/mol. Its IUPAC name is (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID19780288
Molecular FormulaC24H25ClN2O2S2
Molecular Weight473.06 g/mol
Exact Mass472.10
IUPAC Name(E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cnc(SC2CCCCC2)n1Cc1ccccc1Cl)Cc1cccs1
InChIInChI=1S/C24H25ClN2O2S2/c25-22-11-5-4-7-17(22)16-27-19(13-18(23(28)29)14-21-10-6-12-30-21)15-26-24(27)31-20-8-2-1-3-9-20/h4-7,10-13,15,20H,1-3,8-9,14,16H2,(H,28,29)/b18-13+
InChIKeyAJTXGGOCCNEPCL-QGOAFFKASA-N
XLogP6.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 70041240
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
CID 142629939
1-cyclohexyl-2-thiophen-2-ylethanone
CID 61056881
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 19780288) is (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is O=C(O)/C(=C/c1cnc(SC2CCCCC2)n1Cc1ccccc1Cl)Cc1cccs1.
What is the InChIKey of (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is AJTXGGOCCNEPCL-QGOAFFKASA-N. The full InChI is InChI=1S/C24H25ClN2O2S2/c25-22-11-5-4-7-17(22)16-27-19(13-18(23(28)29)14-21-10-6-12-30-21)15-26-24(27)31-20-8-2-1-3-9-20/h4-7,10-13,15,20H,1-3,8-9,14,16H2,(H,28,29)/b18-13+.
What are the key properties of (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 473.06 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 19780288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).